General Information of the Compound
Compound ID
CP0452995
Compound Name
2-[4-(6-Methyl-pyridin-2-yl)-piperazin-1-ylmethyl]-1H-benzoimidazole
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Structure
Formula
C18H21N5
Molecular Weight
307.401
Canonical SMILES
Cc1cccc(n1)N1CCN(Cc2nc3ccccc3[nH]2)CC1
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InChI
InChI=1S/C18H21N5/c1-14-5-4-8-18(19-14)23-11-9-22(10-12-23)13-17-20-15-6-2-3-7-16(15)21-17/h2-8H,9-13H2,1H3,(H,20,21)
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InChIKey
FLKJVYVXYMFZRE-UHFFFAOYSA-N
Physicochemical Property
logP
2.58852
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
48.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
23

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 9879627
SID: 14845684
ChEMBL ID
CHEMBL125464
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 36.2 nM
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